5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

C22H26BrN5O2 — CID 122183728

IUPAC5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIInChI=1S/C22H26BrN5O2/c1-12-18(9-17-16-8-15(23)11-24-20(16)27-21(17)29)26-13(2)19(12)22(30)25-10-14-4-6-28(3)7-5-14/h8-9,11,14,26H,4-7,10H2,1-3H3,(H,25,30)(H,24,27,29)/b17-9-
InChIKeyFWYIAKAUQOLJEA-MFOYZWKCSA-N
MW472.39 g/mol
LogP3.35
Rot. Bonds4

About 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 122183728) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
PubChem CID122183728
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Name5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIInChI=1S/C22H26BrN5O2/c1-12-18(9-17-16-8-15(23)11-24-20(16)27-21(17)29)26-13(2)19(12)22(30)25-10-14-4-6-28(3)7-5-14/h8-9,11,14,26H,4-7,10H2,1-3H3,(H,25,30)(H,24,27,29)/b17-9-
InChIKeyFWYIAKAUQOLJEA-MFOYZWKCSA-N
XLogP3.35
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide (CID 122183728) is 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCC1CCN(C)CC1.
What is the InChIKey of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is FWYIAKAUQOLJEA-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-12-18(9-17-16-8-15(23)11-24-20(16)27-21(17)29)26-13(2)19(12)22(30)25-10-14-4-6-28(3)7-5-14/h8-9,11,14,26H,4-7,10H2,1-3H3,(H,25,30)(H,24,27,29)/b17-9-.
What are the key properties of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 472.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 122183728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).